3-aminocyclohexan-1-ol

• ChemBase ID: 68903
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: C1(CC(CCC1)N)O
• Canonical SMILES: NC1CCCC(C1)O
• InChI: InChI=1S/C6H13NO/c7-5-2-1-3-6(8)4-5/h5-6,8H,1-4,7H2
• InChIKey: NIQIPYGXPZUDDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminocyclohexan-1-ol
• IUPAC Traditional name: 3-aminocyclohexan-1-ol
• Synonyms: 3-Aminocyclohexanol(cis/trans mixture); 3-aminocyclohexan-1-ol; 3-Aminocyclohexanol

Database IDs

• CAS Number: 6850-39-1; 40525-77-7
• MDL Number: MFCD03790923
• PubChem SID: 162034633
• PubChem CID: 11240459

CALCULATED PROPERTIES

• Acid pKa: 15.212238
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.3066347
• LogD (pH = 7.4): -2.8062346
• Log P: -0.28570086
• Molar Refractivity: 32.5589 cm^3
• Polarizability: 13.196873 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloro Sulfoxide; Dichloromethane; Methanol
• Apperance: Off-white to Pale Pink Solid
• Melting Point: 130 - 132°C; 64-69°C
• Hydrophobicity(logP): -0.084

Safety Information

• Storage Condition: Refrigerator, under inert atmosphere
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%